Unraveling the intricate mechanisms underlying ion channel structure and function requires a multifaceted approach. In this context, the synergistic integration of experimental and computational approaches is exceptionally powerful. However, it is only in the past decade that computational tools have garnered sufficient power to play a prominent role alongside experimental techniques.
This volume highlights cutting-edge approaches for studying ion channel structure and function, providing methodological advances with broad applications and offering targeted insights into various channels, organized into two sections. The first section presents fundamental computational and experimental approaches central to ion channel research, including theoretical frameworks for delineating the forces that govern ion selectivity, molecular dynamics simulations for elucidating ion channel gating, advanced structural and fluorescence-based techniques, and mutagenesis-centered integrative methods. The second section explores the structure and function of a wide array of channel types, including the voltage-gated hERG (Kv11.1) potassium channel, two-pore domain potassium channels, the ryanodine receptor intracellular calcium channel, transient receptor potential vanilloid (TRPV) channels, pentameric ligand-gated ion channels, and aquaporin ion channels.
These chapters demonstrate how contemporary experimental and computational methods advance our understanding of ion channel structure and function. This book is an invaluable resource for researchers and professionals in the ion channel field and the pharmaceutical industry.
Applications to ion channel research computational approaches.- The ion
conduction mechanism in potassium channels.- The molecular dynamics of
potassium channel permeation selectivity and gating.- Delineating channel
inactivation through molecular dynamics simulations and network analysis.-
Molecular determinants of voltage dependent gating in potassium channels.-
Integrating machine learning based quantitative structure activity
relationship models and molecular modeling in developing inhibitors with
reduced activity.- Computer aided drug design for the cardiac potassium
channel.- Structure function studies of the potassium channel in vitro and in
vivo.- Structure Function studies of .-dependent Exchangers encoded by the
Gene Family.- CryoEM studiesof the Structure-Functional Properties of the.-
SLC4 Membrane Transporter.- Combining CryoEM and kinetic measurements to
study the cyclic nucleotide gated K+ channel SthK and the calcium gated K+
channel MthK.- Employing voltage clamp fluorometry to study agonist efficacy
dependent structural alterations in the glycine receptor chloride channel.-
Integrating computational and experimental methods to study ion channel
function and modulation.- Combining experimental and computational tools to
identify polyunsaturated fatty acid (PUFA) interaction sites on the cardiac
potassium channel KCNQ1.- Experimental and theoretical studies of the
mitochondrial beta-barrel channel VDAC.- Voltage gating of the
voltage-dependent anion channel computational and experimental synergies.-
Combining experimental and computational approaches for identifying substrate
binding sites in SLC4 transporters.- Integrating experimental and
computational approaches to delineate the gating mechanism of Kir channel.
Dr. Rosenhouse-Dantskers M.Sc. and D.Sc. theses in chemistry focused on quantum theory at the interface of chemistry, physics, and mathematics. After continuing in this direction for several years as a postdoctoral fellow, she became interested in research at the interface of chemistry, biology, and medicine. Pursuing postdoctoral training at the Mount Sinai School of Medicine in New-York, she first performed computational biology research on G protein-coupled receptors and then delved into experimental research in the ion channel field. Since 2002, Dr. Rosenhouse-Dantskers research has focused on the modulation of potassium channels by ions, proteins, and lipids using a combination of experimental and computational approaches. Her research has been published in Nature Chemical Biology, PNAS, J Neuroscience, J Lipid Research, and JBC, among other leading journals. In 2008, Dr. Rosenhouse-Dantsker joined the University of Illinois Chicago where she is now a Clinical Associate Professor. Dr. Rosenhouse-Dantsker has co-edited two volumes on the modulation of protein function by cholesterol (Springer), and served as the editor of Cholesterol and PI(4,5)P2 in Vital Biological Functions: From Coexistence to Crosstalk (Springer).
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